UCSF

ZINC13671758

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 24 No

Popular Name: (2S,6S)-1,1-dimethyl-2,6-distyryl-piperidin-1-ium (2S,6S)-1,1-dimethyl-2,6-distyry…

Find On: PubMed — Wikipedia — Google

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.95 15.43 -33.11 0 1 1 0 318.484 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VMAT2-2-E Synaptic Vesicular Amine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 9240 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VMAT2_RAT Q01827 Synaptic Vesicular Amine Transporter, Rat 9240 0.29 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine Neurotransmitter Release Cycle
Na+/Cl- dependent neurotransmitter transporters
Norepinephrine Neurotransmitter Release Cycle
Serotonin Neurotransmitter Release Cycle

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.